GENERAL INFO

Title: 000003266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1041.35866592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8947 -0.6608 -2.5688 2.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8018 -137.0008 -146.3673 7.7273 -1.8457 -10.3686

JOB |

Energies

Energy Value Units
SCF Done: -1041.35873775 Eh
Zero-point correction 0.444701 Eh
Thermal correction to Energy 0.467513 Eh
Thermal correction to Enthalpy 0.468457 Eh
Thermal correction to Gibbs Free Energy 0.391782 Eh
Sum of electronic and zero-point Energies -1040.914037 Eh
Sum of electronic and thermal Energies -1040.891225 Eh
Sum of electronic and thermal Enthalpies -1040.890280 Eh
Sum of electronic and thermal Free Energies -1040.966956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9353 0.5367 2.5833 2.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1793 -135.9321 -147.2404 -7.5572 1.9036 -9.9702

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